General Information of the Compound
Compound ID
CP0392541
Compound Name
3-Cyano-N-[4-(4-dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-benzamide
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Formula
C24H26N6O
Molecular Weight
414.513
Canonical SMILES
CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c2cccc(c2)C#N)nc2ccccc12
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InChI
InChI=1S/C24H26N6O/c1-30(2)22-20-8-3-4-9-21(20)28-24(29-22)27-19-12-10-18(11-13-19)26-23(31)17-7-5-6-16(14-17)15-25/h3-9,14,18-19H,10-13H2,1-2H3,(H,26,31)(H,27,28,29)/t18-,19+
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InChIKey
LNOMHNHLGYHPNB-KDURUIRLSA-N
Physicochemical Property
logP
3.72058
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
93.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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ChEMBL ID
CHEMBL181099
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 150 nM
   TI
   LI
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   TS
Protein ID: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS